Atomic partial charges for mixed chloroammine chromium(III) complexes fitted to the molecular electrostatic potential

► Atomic charges were derived for six chloroammine Cr(III) complexes using RESP method. ► The charges reproduce quantum mechanical molecular electrostatic potential. ► Quantum mechanical dipole and quadrupole moments are also well reproduced. ► Charge assignments reflect mutual trans and cis influences of Cl and ammine ligands. ► The charges form a basis for a new generation force field for metal complexes.